ACCESSION: MSBNK-LCSB-LU103806
RECORD_TITLE: Diflufenzopyr; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1038
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8586
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8584
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Diflufenzopyr
CH$NAME: 2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12F2N4O3
CH$EXACT_MASS: 334.0877
CH$SMILES: C\C(=N/NC(=O)NC1=CC(F)=CC(F)=C1)C1=NC=CC=C1C(O)=O
CH$IUPAC: InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+
CH$LINK: CAS
109293-97-2
CH$LINK: PUBCHEM
CID:6125184
CH$LINK: INCHIKEY
IRJQWZWMQCVOLA-DNTJNYDQSA-N
CH$LINK: CHEMSPIDER
4816775
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.398 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 335.095
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2236880.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0002-9500000000-7c961d5064b0072b4537
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.4
52.0183 C3H2N+ 1 52.0182 1.71
56.0495 C3H6N+ 1 56.0495 1.26
63.023 C5H3+ 2 63.0229 0.72
65.0386 C5H5+ 2 65.0386 0.49
67.0178 C4H3O+ 1 67.0178 0.12
68.0496 C4H6N+ 1 68.0495 1.11
78.0339 C5H4N+ 3 78.0338 0.97
79.0417 C5H5N+ 3 79.0417 0.43
80.0495 C5H6N+ 3 80.0495 0.3
81.0339 C5H5O+ 3 81.0335 5.6
90.0339 C6H4N+ 3 90.0338 0.57
92.0495 C6H6N+ 3 92.0495 0.51
93.0448 C5H5N2+ 2 93.0447 1.13
94.0288 C5H4NO+ 4 94.0287 0.64
95.0365 C5H5NO+ 4 95.0366 -0.39
95.0492 C6H7O+ 4 95.0491 0.46
96.0445 C5H6NO+ 4 96.0444 0.68
104.0495 C7H6N+ 3 104.0495 0.56
105.0449 C6H5N2+ 2 105.0447 1.7
106.0652 C7H8N+ 3 106.0651 0.48
107.0606 C6H7N2+ 2 107.0604 1.89
108.0444 C6H6NO+ 4 108.0444 -0.08
110.0602 C6H8NO+ 4 110.06 1.73
111.0315 C5H5NO2+ 4 111.0315 -0.03
112.0393 C5H6NO2+ 4 112.0393 0.15
117.0448 C7H5N2+ 2 117.0447 0.38
118.0526 C7H6N2+ 2 118.0525 0.42
119.0605 C7H7N2+ 2 119.0604 0.83
120.0448 C7H6NO+ 4 120.0444 3.63
121.0397 C6H5N2O+ 2 121.0396 0.89
124.0393 C6H6NO2+ 4 124.0393 -0.36
132.0444 C8H6NO+ 5 132.0444 0.04
133.0399 C7H5N2O+ 2 133.0396 1.69
135.0555 C7H7N2O+ 2 135.0553 1.25
140.0342 C6H6NO3+ 3 140.0342 0.09
145.0397 C8H5N2O+ 2 145.0396 0.58
146.0475 C8H6N2O+ 2 146.0475 -0.04
150.0553 C8H8NO2+ 5 150.055 2.2
162.0663 C8H8N3O+ 5 162.0662 0.59
163.0504 C8H7N2O2+ 2 163.0502 1.1
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
51.023 5551.3 31
52.0183 4058.6 23
56.0495 4311.4 24
63.023 18899.6 108
65.0386 17150.9 98
67.0178 5418.3 30
68.0496 7174.3 41
78.0339 34041.9 194
79.0417 4546.4 25
80.0495 21922 125
81.0339 1846.4 10
90.0339 32062.7 183
92.0495 10825.4 61
93.0448 14660.8 83
94.0288 4459.9 25
95.0365 4058.3 23
95.0492 4901.3 28
96.0445 174759.2 999
104.0495 23984.8 137
105.0449 8015.2 45
106.0652 11876 67
107.0606 3081.3 17
108.0444 24349.2 139
110.0602 12618.1 72
111.0315 5212.1 29
112.0393 14425.4 82
117.0448 18339.3 104
118.0526 31568.4 180
119.0605 4231.8 24
120.0448 2398 13
121.0397 8620.4 49
124.0393 3278.6 18
132.0444 2236.7 12
133.0399 3979.3 22
135.0555 18556.7 106
140.0342 2502.8 14
145.0397 2478.6 14
146.0475 9690 55
150.0553 2727.5 15
162.0663 5704.8 32
163.0504 4865 27
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